3-(1-chloro-3-octoxypropan-2-yl)oxypropane-1,2-diol

C14H29ClO4 — CID 86111870

IUPAC3-(1-chloro-3-octoxypropan-2-yl)oxypropane-1,2-diol
SMILESCCCCCCCCOCC(CCl)OCC(O)CO
InChIInChI=1S/C14H29ClO4/c1-2-3-4-5-6-7-8-18-12-14(9-15)19-11-13(17)10-16/h13-14,16-17H,2-12H2,1H3
InChIKeyOMXCNRAUKQQTDU-UHFFFAOYSA-N
MW296.83 g/mol
LogP2.34
Rot. Bonds14

About 3-(1-chloro-3-octoxypropan-2-yl)oxypropane-1,2-diol

3-(1-chloro-3-octoxypropan-2-yl)oxypropane-1,2-diol (PubChem CID 86111870) has the molecular formula C14H29ClO4 and a molecular weight of 296.83 g/mol. Its IUPAC name is 3-(1-chloro-3-octoxypropan-2-yl)oxypropane-1,2-diol.

Molecular Properties

Compound Name3-(1-chloro-3-octoxypropan-2-yl)oxypropane-1,2-diol
PubChem CID86111870
Molecular FormulaC14H29ClO4
Molecular Weight296.83 g/mol
Exact Mass296.18
IUPAC Name3-(1-chloro-3-octoxypropan-2-yl)oxypropane-1,2-diol
SMILESCCCCCCCCOCC(CCl)OCC(O)CO
InChIInChI=1S/C14H29ClO4/c1-2-3-4-5-6-7-8-18-12-14(9-15)19-11-13(17)10-16/h13-14,16-17H,2-12H2,1H3
InChIKeyOMXCNRAUKQQTDU-UHFFFAOYSA-N
XLogP2.34
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.83
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

3-(1-hydroxy-3-octoxypropan-2-yl)oxypropane-1,2-diol
CID 86103535
(2S)-3-octadecoxypropane-1,2-diol
CID 10860876
3-[3-(2,3-dihydroxypropoxy)-1,4-dihexadecoxybutan-2-yl]oxypropane-1,2-diol
CID 11422688
3-heptoxypropane-1,2-diol;hydrate
CID 22908564
(2S)-3-pentoxypropane-1,2-diol
CID 56628191
(2R)-3-[(2R)-3-[(2S)-3-dodecoxy-2-hydroxypropoxy]-2-hydroxypropoxy]propane-1,2-diol
CID 11729241
1-(1,3-dioctoxypropan-2-yloxy)-3-octoxypropan-2-ol
CID 87462950
3-(2-heptoxy-3-hydroxypropoxy)propane-1,2-diol
CID 87374955
3-(2-dodecoxy-3-hydroxypropoxy)propane-1,2-diol
CID 54180430
3-decoxypropane-1,2-diol;ethoxyethane
CID 86708450
3-hexadecoxy-2-tetradecoxypropan-1-ol
CID 57128111
(2S)-2-decoxy-3-[20-[(2S)-2-decoxy-3-hydroxypropoxy]icosoxy]propan-1-ol
CID 100932836

Frequently Asked Questions

What is the IUPAC name of 3-(1-chloro-3-octoxypropan-2-yl)oxypropane-1,2-diol?
The IUPAC name of 3-(1-chloro-3-octoxypropan-2-yl)oxypropane-1,2-diol (CID 86111870) is 3-(1-chloro-3-octoxypropan-2-yl)oxypropane-1,2-diol.
What is the SMILES notation for 3-(1-chloro-3-octoxypropan-2-yl)oxypropane-1,2-diol?
The canonical SMILES for 3-(1-chloro-3-octoxypropan-2-yl)oxypropane-1,2-diol is CCCCCCCCOCC(CCl)OCC(O)CO.
What is the InChIKey of 3-(1-chloro-3-octoxypropan-2-yl)oxypropane-1,2-diol?
The InChIKey is OMXCNRAUKQQTDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29ClO4/c1-2-3-4-5-6-7-8-18-12-14(9-15)19-11-13(17)10-16/h13-14,16-17H,2-12H2,1H3.
What are the key properties of 3-(1-chloro-3-octoxypropan-2-yl)oxypropane-1,2-diol?
3-(1-chloro-3-octoxypropan-2-yl)oxypropane-1,2-diol has a molecular weight of 296.83 g/mol, XLogP of 2.34, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-chloro-3-octoxypropan-2-yl)oxypropane-1,2-diol is sourced from PubChem (CID 86111870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).